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CHEMDIV-ZINC03652510

 MMsINC code: MMs00914203
Type: Ionized
Formula: C19H16F3N2O3S-
SMILES:   S(CCC(=O)[O-])c1nc(cc(C(F)(F)F)c1C#N)-c1ccc(OCCC)cc1
InChI:   InChI=1/C19H17F3N2O3S/c1-2-8-27-13-5-3-12(4-6-13)16-10-15(19(20,21)22)14(11-23)18(24-16)28-9-7-17(25)26/h3-6,10H,2,7-9H2,1H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.408 g/mol  logS: -5.97963  SlogP: 3.97148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157273  Sterimol/B1: 2.51547  Sterimol/B2: 2.9182  Sterimol/B3: 6.57652
  Sterimol/B4: 7.84742  Sterimol/L: 18.5327 
 
 Surface and Volume Properties
  Accessible surface: 652.322  Positive charged surface: 310.057  Negative charged surface: 336.851  Volume: 351.625
  Hydrophobic surface: 336.746  Hydrophilic surface: 315.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00914202
CHEMDIV-ZINC03652510